7-Ethoxyacridine-3,9-diamine 2-hydroxypropanoate hydrate

Introduction

CAS No. :	6402-23-9	MDL No. :	MFCD00149646
Formula :	C18H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYEPHMYJRNWPLA-UHFFFAOYSA-N
M.W :	361.39	Pubchem ID :	165457
Synonyms :	Ethacridine lactate monohydrate;Acrinol monohydrat;Ethodin;Rivanol monohydrate	Chemical Name :	7-Ethoxyacridine-3,9-diamine 2-hydroxypropanoate hydrate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	101.87
TPSA :	140.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.309 mg/ml ; 0.000854 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0563 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.0023 mg/ml ; 0.00000637 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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